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The KKRhost code density functional calculations using the Korringa-Kohn-Rostoker Green function method based on multiple scattering theory. The main features of the code are:
  • accurate all-electron method
  • atomic sphere approximation (ASA) or full-potential treatment for the exact shape of the atomic potentials
  • non-relativistic, scalar-relativistic and relativistic calculations including spin-orbit coupling
  • extraction of magnetic exchange parameters (exchange, Dzyaloshinskii-Moriya) 
  • coherent potential approximation for disorder
  • hybrid OpenMP/MPI parallelization

Code download, documentation and wiki

The JuKKR source code is published under the MIT open source licence. It’s wiki page and source code documentation can be found on You will need to sign in to see all the contents which is possible using a github account.